CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178428 (94561)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey BNUNGIKKBWIWMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 13.19

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.15846

PM7_Total_Energy_ev -8030.72307

PM7_Electronic_Energy_ev -107678.88359

PM7_Dipole_Debye 4.07429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.839

PM7_COSMO_Area_square_ang 691.23

PM7_COSMO_Volue_cubic_ang 1066.82

PM7_Electron_Affinity_ev -0.839

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 10.379

PM7_Global_Hardness_ev 5.1895

PM7_Global_Softness_ev 0.19269679159841988

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -1.297375

PM7_Electrophilicity_ev 1.8235716591193756

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,43,46H,3-5,7,9-10,15-16,21-25,27,29-42H2,1-2H3

InChI_3D 1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,43,46H,3-5,7,9-10,15-16,21-25,27,29-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-/t43-/m0/s1

AuxInfo 1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,4,24,30,19,35,38,6,40,10,42,22,41,28,39,34,36,37,31,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27s29;s28;s30;s31;s32s34;s35;s36;s38;s39;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;7.2224,-12.8301,0;5.4904,-11.8301,0;0,-3.4641,0;-4,3.4641,0;7.2224,-13.8301,0;5.4904,-10.8301,0;-4.9019,-4.8301,0;-7.5,-2.5981,0;-2,-3.4641,0;11.5526,-16.3301,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;6.3564,-12.3301,0;-1,-3.4641,0;-4.5,2.5981,0;8.0885,-14.3301,0;4.6244,-10.3301,0;-4.0359,-5.3301,0;-7,-1.732,0;10.6865,-15.8301,0;-5,1.7321,0;8.9545,-14.8301,0;3.7583,-9.8301,0;-3.1699,-5.8301,0;-6.5,-.866,0;9.8205,-15.3301,0;-5.5,.866,0;2.8923,-9.3301,0;-2.3038,-6.3301,0;-6,0,0;2.0263,-8.8301,0;-1.4378,-6.8301,0;1.1603,-8.3301,0;-.5718,-7.3301,0;.2942,-7.8301,0;-8.366,-3.8301,0;-6.634,-4.8301,0;-7.5,-4.3301,0;-4.9019,-3.8301,0;-8.5,-2.5981,0;-9.232,-3.3301,0;-5.7679,-5.3301,0;-7,-3.4641,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;7.6554,-12.5801,0;5.0574,-12.0801,0;.25,-3.8971,0;-4.25,3.8971,0;6.7894,-14.0801,0;5.9234,-10.5801,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.8026,-15.8971,0;11.3026,-16.7631,0;11.9856,-16.5801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;6.1064,-12.7631,0;6.6064,-11.8971,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,2.3481,0;-4.933,2.8481,0;8.3385,-13.8971,0;7.8385,-14.7631,0;4.3744,-10.7631,0;4.8744,-9.8971,0;-3.7859,-4.8971,0;-4.2859,-5.7631,0;-7.433,-1.482,0;-6.567,-1.982,0;10.4365,-16.2631,0;10.9365,-15.3971,0;-4.567,1.4821,0;-5.433,1.9821,0;9.2045,-14.3971,0;8.7045,-15.2631,0;3.5083,-10.2631,0;4.0083,-9.3971,0;-2.9199,-5.3971,0;-3.4199,-6.2631,0;-6.933,-.616,0;-6.067,-1.116,0;9.5705,-15.7631,0;10.0705,-14.8971,0;-5.067,.616,0;-5.933,1.116,0;2.6423,-9.7631,0;3.1423,-8.8971,0;-2.0538,-5.8971,0;-2.5538,-6.7631,0;-6.433,.25,0;-5.567,-.25,0;1.7763,-9.2631,0;2.2763,-8.3971,0;-1.1878,-6.3971,0;-1.6878,-7.2631,0;.9103,-8.7631,0;1.4103,-7.8971,0;-.3218,-6.8971,0;-.8218,-7.7631,0;.0442,-8.2631,0;.5442,-7.3971,0;-8.616,-4.2631,0;-8.116,-3.3971,0;-6.384,-4.3971,0;-6.884,-5.2631,0;-7.75,-4.7631,0;-9.6651,-3.5801,0;

Duplicates ChEBI178428

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178428.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	BNUNGIKKBWIWMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	13.19
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.15846
PM7_Total_Energy_ev	-8030.72307
PM7_Electronic_Energy_ev	-107678.88359
PM7_Dipole_Debye	4.07429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.839
PM7_COSMO_Area_square_ang	691.23
PM7_COSMO_Volue_cubic_ang	1066.82
PM7_Electron_Affinity_ev	-0.839
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	10.379
PM7_Global_Hardness_ev	5.1895
PM7_Global_Softness_ev	0.19269679159841988
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-1.297375
PM7_Electrophilicity_ev	1.8235716591193756
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,43,46H,3-5,7,9-10,15-16,21-25,27,29-42H2,1-2H3
InChI_3D	1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,43,46H,3-5,7,9-10,15-16,21-25,27,29-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-/t43-/m0/s1
AuxInfo	1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,4,24,30,19,35,38,6,40,10,42,22,41,28,39,34,36,37,31,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27s29;s28;s30;s31;s32s34;s35;s36;s38;s39;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;7.2224,-12.8301,0;5.4904,-11.8301,0;0,-3.4641,0;-4,3.4641,0;7.2224,-13.8301,0;5.4904,-10.8301,0;-4.9019,-4.8301,0;-7.5,-2.5981,0;-2,-3.4641,0;11.5526,-16.3301,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;6.3564,-12.3301,0;-1,-3.4641,0;-4.5,2.5981,0;8.0885,-14.3301,0;4.6244,-10.3301,0;-4.0359,-5.3301,0;-7,-1.732,0;10.6865,-15.8301,0;-5,1.7321,0;8.9545,-14.8301,0;3.7583,-9.8301,0;-3.1699,-5.8301,0;-6.5,-.866,0;9.8205,-15.3301,0;-5.5,.866,0;2.8923,-9.3301,0;-2.3038,-6.3301,0;-6,0,0;2.0263,-8.8301,0;-1.4378,-6.8301,0;1.1603,-8.3301,0;-.5718,-7.3301,0;.2942,-7.8301,0;-8.366,-3.8301,0;-6.634,-4.8301,0;-7.5,-4.3301,0;-4.9019,-3.8301,0;-8.5,-2.5981,0;-9.232,-3.3301,0;-5.7679,-5.3301,0;-7,-3.4641,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;7.6554,-12.5801,0;5.0574,-12.0801,0;.25,-3.8971,0;-4.25,3.8971,0;6.7894,-14.0801,0;5.9234,-10.5801,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.8026,-15.8971,0;11.3026,-16.7631,0;11.9856,-16.5801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;6.1064,-12.7631,0;6.6064,-11.8971,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,2.3481,0;-4.933,2.8481,0;8.3385,-13.8971,0;7.8385,-14.7631,0;4.3744,-10.7631,0;4.8744,-9.8971,0;-3.7859,-4.8971,0;-4.2859,-5.7631,0;-7.433,-1.482,0;-6.567,-1.982,0;10.4365,-16.2631,0;10.9365,-15.3971,0;-4.567,1.4821,0;-5.433,1.9821,0;9.2045,-14.3971,0;8.7045,-15.2631,0;3.5083,-10.2631,0;4.0083,-9.3971,0;-2.9199,-5.3971,0;-3.4199,-6.2631,0;-6.933,-.616,0;-6.067,-1.116,0;9.5705,-15.7631,0;10.0705,-14.8971,0;-5.067,.616,0;-5.933,1.116,0;2.6423,-9.7631,0;3.1423,-8.8971,0;-2.0538,-5.8971,0;-2.5538,-6.7631,0;-6.433,.25,0;-5.567,-.25,0;1.7763,-9.2631,0;2.2763,-8.3971,0;-1.1878,-6.3971,0;-1.6878,-7.2631,0;.9103,-8.7631,0;1.4103,-7.8971,0;-.3218,-6.8971,0;-.8218,-7.7631,0;.0442,-8.2631,0;.5442,-7.3971,0;-8.616,-4.2631,0;-8.116,-3.3971,0;-6.384,-4.3971,0;-6.884,-5.2631,0;-7.75,-4.7631,0;-9.6651,-3.5801,0;
Duplicates	ChEBI178428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178428.sdf